1-[12-(1,2,4-triazol-1-yl)dodecyl]-1,2,4-triazole;dihydrochloride

C16H30Cl2N6 — CID 67440999

IUPAC1-[12-(1,2,4-triazol-1-yl)dodecyl]-1,2,4-triazole;dihydrochloride
SMILESCl.Cl.c1ncn(CCCCCCCCCCCCn2cncn2)n1
InChIInChI=1S/C16H28N6.2ClH/c1(3-5-7-9-11-21-15-17-13-19-21)2-4-6-8-10-12-22-16-18-14-20-22;;/h13-16H,1-12H2;2*1H
InChIKeyLSZTUFJZTLLKPA-UHFFFAOYSA-N
MW377.36 g/mol
LogP4.31
Rot. Bonds13

About 1-[12-(1,2,4-triazol-1-yl)dodecyl]-1,2,4-triazole;dihydrochloride

1-[12-(1,2,4-triazol-1-yl)dodecyl]-1,2,4-triazole;dihydrochloride (PubChem CID 67440999) has the molecular formula C16H30Cl2N6 and a molecular weight of 377.36 g/mol. Its IUPAC name is 1-[12-(1,2,4-triazol-1-yl)dodecyl]-1,2,4-triazole;dihydrochloride.

Molecular Properties

Compound Name1-[12-(1,2,4-triazol-1-yl)dodecyl]-1,2,4-triazole;dihydrochloride
PubChem CID67440999
Molecular FormulaC16H30Cl2N6
Molecular Weight377.36 g/mol
Exact Mass376.19
IUPAC Name1-[12-(1,2,4-triazol-1-yl)dodecyl]-1,2,4-triazole;dihydrochloride
SMILESCl.Cl.c1ncn(CCCCCCCCCCCCn2cncn2)n1
InChIInChI=1S/C16H28N6.2ClH/c1(3-5-7-9-11-21-15-17-13-19-21)2-4-6-8-10-12-22-16-18-14-20-22;;/h13-16H,1-12H2;2*1H
InChIKeyLSZTUFJZTLLKPA-UHFFFAOYSA-N
XLogP4.31
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[12-(1,2,4-triazol-1-yl)dodecyl]-1,2,4-triazole;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[12-(1,2,4-triazol-1-yl)dodecyl]-1,2,4-triazole;dihydrochloride?
The IUPAC name of 1-[12-(1,2,4-triazol-1-yl)dodecyl]-1,2,4-triazole;dihydrochloride (CID 67440999) is 1-[12-(1,2,4-triazol-1-yl)dodecyl]-1,2,4-triazole;dihydrochloride.
What is the SMILES notation for 1-[12-(1,2,4-triazol-1-yl)dodecyl]-1,2,4-triazole;dihydrochloride?
The canonical SMILES for 1-[12-(1,2,4-triazol-1-yl)dodecyl]-1,2,4-triazole;dihydrochloride is Cl.Cl.c1ncn(CCCCCCCCCCCCn2cncn2)n1.
What is the InChIKey of 1-[12-(1,2,4-triazol-1-yl)dodecyl]-1,2,4-triazole;dihydrochloride?
The InChIKey is LSZTUFJZTLLKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6.2ClH/c1(3-5-7-9-11-21-15-17-13-19-21)2-4-6-8-10-12-22-16-18-14-20-22;;/h13-16H,1-12H2;2*1H.
What are the key properties of 1-[12-(1,2,4-triazol-1-yl)dodecyl]-1,2,4-triazole;dihydrochloride?
1-[12-(1,2,4-triazol-1-yl)dodecyl]-1,2,4-triazole;dihydrochloride has a molecular weight of 377.36 g/mol, XLogP of 4.31, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[12-(1,2,4-triazol-1-yl)dodecyl]-1,2,4-triazole;dihydrochloride is sourced from PubChem (CID 67440999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).